Test description for data collection. Version 1.

Methods that provide rapid access to new heterocyclic structures in biologically relevant chemical space provide important opportunities in drug discovery. Here, a strategy is described for the preparation of 2,2-disubstituted azetidines, pyrrolidines, piperidines and azepanes bearing ester and diverse aryl substituents. A one-pot rhodium catalyzed NâH insertion and cyclization sequence uses diazo compounds to stitch together linear 1,m-haloamines (m = 2 to 5) to rapidly assemble 4-, 5-, 6- and 7-membered saturated nitrogen heterocycles in...

Full image data for compounds 3nd', 6nb, E-8nd, and 10nf

The design and synthesis of a molecule formed from a contiguous lemniscular, figure-of-eight π-system is reported herein. Two homochiral helicenes are linked via the formation of two azine motifs leading to a molecule capable of efficient aggregation, demonstrated by concentration-dependent chiroptical studies and powder X-ray diffraction experiments which support the formation of a smectic liquid crystal phase. The lemniscate discussed in this report is found to produce second harmonic emission.

Gaussian calculations

Computed mechanistic pathways using Gaussian 16.

Researcher lightening talk and poster presented at "Harnessing FAIR data" event organised by SES Open, QMUL and UCL at London (03/09/2018)

Gaussian 16 calculations

Draft recommendations for chemistry

13C Calculated isotope efffects for TS, TS1 and TS2.

Data related to the group's work on azide-alkene cycloaddition reactions in Deep Eutectic Solvents

NMR Data

The mechanism and Instrinsic Bond Orbital analysis of the epoxidation of alkenes.

Gaussian 16 calculations

Gaussian 16 calculations

Data for the article: 10.1002/adsc.201901614

Five years back, I speculated about the mechanism of the epoxidation of ethene by a peracid, concluding that kinetic isotope effects provided interesting evidence that this mechanism is highly asynchronous and involves a so-called  "hidden intermediate".  Here  I revisit this reaction in which a small change is applied to the atoms involved.

FAIR (Findable, Interoperable, accessible and re-usable) Data collection serving as the supporting information for the submitted article.

DFT data as per Table S5 (M06-2X)

Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.

Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.

Portal project

Gaussian 16 calculations, Revision A.03

KIE calculated using normal vibrational wavenumbers as obtained using the appropriately mass-weighted values obtained from the Gaussian input file and Gaussian Checkpoint files for each reaction. These can be obtained from the appropriate collection in this repository, e.g. doi: 10.14469/hpc/4786 for propene, and each .fchk file obtained there must first be converted to a binary .chk file using the Gaussian unfchk utility. These procedures should be followed if KIE for temperatures other than those include...

Gaussian 16 calculations